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Pigment Red 49:1

CAS: 1103-38-4 | C20H14BaN2O4S

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 1103-38-4
Molecular Formula: C20H14BaN2O4S
Molecular Weight: 515.7370000000001 g/mol

Names and Synonyms:

Pigment Red 49:1
PR 49:1
Lithol Scarlet LB 198
Lithol Scarlet 198
Seikafast Red 116
Sunbrite Red 49:1
D&C Red No. 12 barium lake
Sunbrite Red 210-4200
D&C Red No. 12
Lithol Red D 4469
C.I. 15630:1
Symuler Red 3016
Seikafast Red LR 116
Japan Red No. 207
Japan Red 207
Lithol Red RL .56
Pigment Red 49:1
Red No. 207
Barium 2-(2-hydroxy-1-naphthylazo)-1-naphthalenesulfonate
Symuler Red 2R BA salt
C.I. Pigment Red 49:1
Barium Lithol Red
D and C Red No. 12
Vulcanosine Red RBKX
Sanyo Lithol Red R
Sanyo Lacquer Red RN
Sanyo Fast Red NN
Lithol Red 22060
Red Toner YTA
Poster Red
Lithol Red Barium Toner
Lithol Red 27965
Lithol Red 18959
Light Red RCN
Light Red RB
Isol Tobias Red RB
Isol Tobias Red GB
Isol Tobias Red 3BK
Isol Red Toner RB
Isol Red Toner GB
Isol Red 3BK
Irgalite Red BRL
Eljon Lithol Red MS
Dainichi Lithol Red R
Calcotone Red B
Barium Lithol
1883 Red
C.I. Pigment Red 49, barium salt
1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1)
C.I. Pigment Red 49, barium salt (2:1)
1-Naphthalenesulfonic acid, 2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, barium salt (2:1)

Identifiers:

SMILES:
O=S(=O)(O)c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12.[Ba]
InChI:
InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26);

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 515.74 g/mol Legacy Database
cas-canonical-smile [Ba].O=S(=O)(O)C1=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC=4C=CC=CC41 None Legacy Database
cas-inchi InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26); None Legacy Database
cas-inchi-key InChIKey=IKWHLVAHPTZGKC-UHFFFAOYSA-N None Legacy Database
cas-name Pigment Red 49:1 None Legacy Database
LogP 4.979900000000003 RDKit

Molecular

Property Value Source
Molecular Weight 515.7370000000001 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 515.972675128 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 28 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 5 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 3 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 4 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 99.32000000000001 Ų RDKit

Molar

Property Value Source
Molar Refractivity 109.30540000000003 RDKit

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